methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate

C11H10Cl2INO3 — CID 43407668

IUPACmethyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C11H10Cl2INO3/c1-15(5-9(16)18-2)11(17)7-3-6(12)4-8(13)10(7)14/h3-4H,5H2,1-2H3
InChIKeyWJHFZVNHYVRVEW-UHFFFAOYSA-N
MW402.02 g/mol
LogP2.84
Rot. Bonds3

About methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate

methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate (PubChem CID 43407668) has the molecular formula C11H10Cl2INO3 and a molecular weight of 402.02 g/mol. Its IUPAC name is methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate
PubChem CID43407668
Molecular FormulaC11H10Cl2INO3
Molecular Weight402.02 g/mol
Exact Mass400.91
IUPAC Namemethyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C11H10Cl2INO3/c1-15(5-9(16)18-2)11(17)7-3-6(12)4-8(13)10(7)14/h3-4H,5H2,1-2H3
InChIKeyWJHFZVNHYVRVEW-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.02
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate
CID 61010031
methyl 2-[(2-chloro-4-methylbenzoyl)-methylamino]acetate
CID 106509702
methyl 2-[(4-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 43408243
methyl 2-[(2,6-dichlorobenzoyl)-methylamino]acetate
CID 43422763
methyl 2-[(3-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 80979404
methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate
CID 63194919
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832093
2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
CID 54898475
methyl 2-[(4-iodobenzoyl)-methylamino]acetate
CID 43407349
1-(3,5-dichloro-2-iodophenyl)ethanone
CID 171006627
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
methyl 2-[(2,4-dihydroxybenzoyl)-methylamino]acetate
CID 43422761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate (CID 43407668) is methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate?
The InChIKey is WJHFZVNHYVRVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2INO3/c1-15(5-9(16)18-2)11(17)7-3-6(12)4-8(13)10(7)14/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate?
methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate has a molecular weight of 402.02 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate is sourced from PubChem (CID 43407668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).